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Number of items: 71.

Kloth, Sebastian ; Bernhardt, Marvin P. ; van der Vegt, Nico F. A. ; Vogel, Michael (2021):
Coarse-grained model of a nanoscale-segregated ionic liquid for simulations of low-temperature structure and dynamics.
In: Journal of Physics: Condensed Matter, 33 (20), IOP Publishing, ISSN 0953-8984,
DOI: 10.1088/1361-648X/abe606,
[Article]

Tripathy, Madhusmita ; Bharadwaj, Swaminath ; B., Shadrack Jabes ; van der Vegt, Nico F. A. (2021):
Characterizing Polymer Hydration Shell Compressibilities with the Small-System Method. (Publisher's Version)
In: Nanomaterials, 10 (8), MDPI, ISSN 2079-4991,
DOI: 10.26083/tuprints-00018651,
[Article]

Tripathy, Madhusmita ; Bharadwaj, Swaminath ; Shadrack Jabes, Barnabas ; van der Vegt, Nico F. A. (2020):
Characterizing Polymer Hydration Shell Compressibilities with the Small-System Method.
In: Nanomaterials, 10 (8), p. 14. ISSN 2079-4991,
DOI: 10.3390/nano10081460,
[Article]

Ganguly, Pritam ; Polák, Jakub ; van der Vegt, Nico F. A. ; Heyda, Jan ; Shea, Joan-Emma (2020):
Protein Stability in TMAO and Mixed Urea–TMAO Solutions.
In: The Journal of Physical Chemistry B, 124 (29), pp. 6181-6197. ISSN 1520-6106,
DOI: 10.1021/acs.jpcb.0c04357,
[Article]

Dalgicdir, Cahit ; van der Vegt, Nico F. A. (2019):
Improved Temperature Behavior of PNIPAM in Water with a Modified OPLS Model.
In: The Journal of Physical Chemistry B, 123 (17), pp. 3875-3883. ISSN 1520-6106,
DOI: 10.1021/acs.jpcb.9b01644,
[Article]

Pfeiffer, Tobias ; De Nicola, Antonio ; Montis, Costanza ; Carlà, Francesco ; van der Vegt, Nico F. A. ; Berti, Debora ; Milano, Giuseppe (2019):
Nanoparticles at Biomimetic Interfaces: Combined Experimental and Simulation Study on Charged Gold Nanoparticles/Lipid Bilayer Interfaces.
In: The Journal of Physical Chemistry Letters, 10 (2), pp. 129-137. ISSN 1948-7185,
DOI: 10.1021/acs.jpclett.8b03399,
[Article]

Bruce, Ellen E. ; Bui, Pho T. ; Rogers, Bradley A. ; Cremer, Paul S. ; van der Vegt, Nico F. A. (2019):
Nonadditive Ion Effects Drive Both Collapse and Swelling of Thermoresponsive Polymers in Water.
In: Journal of the American Chemical Society, 141 (16), pp. 6609-6616. ISSN 0002-7863,
DOI: 10.1021/jacs.9b00295,
[Article]

Deichmann, Gregor ; Dallavalle, Marco ; Rosenberger, David ; van der Vegt, Nico F. A. (2019):
Phase Equilibria Modeling with Systematically Coarse-Grained Models—A Comparative Study on State Point Transferability.
In: The Journal of Physical Chemistry B, 123 (2), pp. 504-515. ISSN 1520-6106,
DOI: 10.1021/acs.jpcb.8b07320,
[Article]

Rosenberger, David ; van der Vegt, Nico F. A. (2018):
Addressing the temperature transferability of structure based coarse graining models.
In: Physical Chemistry Chemical Physics, 20 (9), pp. 6617-6628. ISSN 1463-9076,
DOI: 10.1039/c7cp08246k,
[Article]

Deichmann, Gregor ; van der Vegt, Nico F. A. (2018):
Bottom-up approach to represent dynamic properties in coarse-grained molecular simulations.
In: The Journal of Chemical Physics, 149 (24), p. 244114. ISSN 0021-9606,
DOI: 10.1063/1.5064369,
[Article]

Milzetti, Jasmin ; Nayar, Divya ; van der Vegt, Nico F. A. (2018):
Convergence of Kirkwood–Buff Integrals of Ideal and Nonideal Aqueous Solutions Using Molecular Dynamics Simulations.
In: The Journal of Physical Chemistry B, 122 (21), pp. 5515-5526. ISSN 1520-6106,
DOI: 10.1021/acs.jpcb.7b11831,
[Article]

Nayar, Divya ; van der Vegt, Nico F. A. (2018):
Cosolvent Effects on Polymer Hydration Drive Hydrophobic Collapse.
In: The Journal of Physical Chemistry B, 122 (13), pp. 3587-3595. ISSN 1520-6106,
DOI: 10.1021/acs.jpcb.7b10780,
[Article]

Bruce, Ellen E. ; van der Vegt, Nico F. A. (2018):
Does an electronic continuum correction improve effective short-range ion-ion interactions in aqueous solution?
In: The Journal of Chemical Physics, 148 (22), p. 222816. ISSN 0021-9606,
DOI: 10.1063/1.5017101,
[Article]

Ilie, Ioana M. ; Nayar, Divya ; den Otter, Wouter K. ; van der Vegt, Nico F. A. ; Briels, Wim J. (2018):
Intrinsic Conformational Preferences and Interactions in α-Synuclein Fibrils: Insights from Molecular Dynamics Simulations.
In: Journal of Chemical Theory and Computation, 14 (6), pp. 3298-3310. ISSN 1549-9618,
DOI: 10.1021/acs.jctc.8b00183,
[Article]

Dalgicdir, Cahit ; Rodríguez-Ropero, Francisco ; van der Vegt, Nico F. A. (2017):
Computational Calorimetry of PNIPAM Cononsolvency in Water/Methanol Mixtures.
In: The Journal of Physical Chemistry B, 121 (32), pp. 7741-7748. ISSN 1520-6106,
DOI: 10.1021/acs.jpcb.7b05960,
[Article]

Dallavalle, Marco ; van der Vegt, Nico F. A. (2017):
Evaluation of mapping schemes for systematic coarse graining of higher alkanes.
In: Phys. Chem. Chem. Phys., 19 (34), pp. 23034-23042. ISSN 1463-9076,
DOI: 10.1039/c7cp03926c,
[Article]

van der Vegt, Nico F. A. ; Nayar, Divya (2017):
The Hydrophobic Effect and the Role of Cosolvents.
In: The Journal of Physical Chemistry B, 121 (43), pp. 9986-9998. ISSN 1520-6106,
DOI: 10.1021/acs.jpcb.7b06453,
[Article]

Nayar, Divya ; Folberth, Angelina ; van der Vegt, Nico F. A. (2017):
Molecular origin of urea driven hydrophobic polymer collapse and unfolding depending on side chain chemistry.
In: Phys. Chem. Chem. Phys., 19 (28), pp. 18156-18161. ISSN 1463-9076,
[Article]

Taherian, Fereshte ; Marcon, Valentina ; Bonaccurso, Elmar ; van der Vegt, Nico F. A. (2016):
Vortex formation in coalescence of droplets with a reservoir using molecular dynamics simulations.
In: Journal of Colloid and Interface Science, 479, pp. 189-98. ISSN 0021-9797,
[Article]

Rodriguez-Ropero, Francisco ; Roetzscher, Philipp ; van der Vegt, Nico F. A. (2016):
Comparison of Different TMAO Force Fields and Their Impact on the Folding Equilibrium of a Hydrophobic Polymer.
In: The journal of physical chemistry. B, 120 (34), pp. 8757-8767. ISSN 1520-6106,
[Article]

Rosenberger, David ; Hanke, Martin ; van der Vegt, Nico F. A. (2016):
Comparison of iterative inverse coarse-graining methods.
In: European Physical Journal-Special Topics, 225 (8-9), pp. 1323-1345. ISSN 1951-6355,
[Article]

Ganguly, Pritam ; van der Vegt, Nico F. A. ; Shea, Joan-Emma (2016):
Hydrophobic Association in Mixed Urea-TMAO Solutions.
In: Journal of Physical Chemistry Letters, 7 (15), pp. 3052-3059. ISSN 1948-7185,
[Article]

Taherian, Fereshte ; Leroy, Frederic ; Heim, Lars-Oliver ; Bonaccurso, Elmar ; van der Vegt, Nico F. A. (2016):
Mechanism for Asymmetric Nanoscale Electrowetting of an Ionic Liquid on Graphene.
In: Langmuir : the ACS journal of surfaces and colloids, 32 (1), pp. 140-150. ISSN 0743-7463,
[Article]

Zhang, Ran ; van der Vegt, Nico F. A. (2016):
Study of Hydrophobic Clustering in Partially Sulfonated Polystyrene Solutions with a Systematic Coarse-Grained Model.
In: Macromolecules, 49 (19), pp. 7571-7580. ISSN 0024-9297,
[Article]

Rane, Kaustubh ; van der Vegt, Nico F. A. (2016):
Understanding the influence of capillary waves on solvation at the liquid-vapor interface.
In: Journal of Chemical Physics, 144 (11), ISSN 0021-9606,
[Article]

Rane, Kaustubh ; van der Vegt, Nico F. A. (2016):
Using Grand Canonical Monte Carlo Simulations to Understand the Role of Interfacial Fluctuations on Solvation at the Water-Vapor Interface.
In: Journal of Physical Chemistry B, 120 (36), pp. 9697-9707. ISSN 1520-6106,
[Article]

van der Vegt, Nico F. A. ; Haldrup, Kristoffer ; Roke, Sylvie ; Zheng, Junrong ; Lund, Mikael ; Bakker, Huib J. (2016):
Water-Mediated Ion Pairing: Occurrence and Relevance.
In: Chemical Reviews, 116 (13), pp. 7626-7641. ISSN 0009-2665,
[Article]

Taherian, Fereshte ; Leroy, Frederic ; van der Vegt, Nico F. A. (2015):
Interfacial tension does not drive asymmetric nanoscale electrowetting on graphene.
In: Langmuir : the ACS journal of surfaces and colloids, 31 (16), pp. 4686-4695. ISSN 0743-7463,
[Article]

Rodriguez-Ropero, Francisco ; Hajari, Timir ; van der Vegt, Nico F. A. (2015):
Mechanism of Polymer Collapse in Miscible Good Solvents.
In: Journal of Physical Chemistry B, 119 (51), pp. 15780-15788. ISSN 1520-6106,
[Article]

Ganguly, Pritam ; Hajari, Timir ; Shea, Joan-Emma ; van der Vegt, Nico F. A. (2015):
Mutual Exclusion of Urea and Trimethylamine N-Oxide from Amino Acids in Mixed Solvent Environment.
In: Journal of Physical Chemistry Letters, 6 (4), pp. 581-585. ISSN 1948-7185,
[Article]

Ganguly, Pritam ; Hajari, Timir ; Shea, Joan-Emma ; van der Vegt, Nico F. A. (2015):
Mutual Exclusion of Urea and Trimethylamine N-Oxide from Amino Acids in Mixed Solvent Environment (vol 6, pg 581, 2015).
In: Journal of Physical Chemistry Letters, 6 (23), pp. 4728-4729. ISSN 1948-7185,
[Article]

Rodriguez-Ropero, Francisco ; van der Vegt, Nico F. A. (2015):
On the urea induced hydrophobic collapse of a water soluble polymer.
In: Physical Chemistry Chemical Physics, 17 (13), pp. 8491-8498. ISSN 1463-9076,
[Article]

Hajari, Timir ; van der Vegt, Nico F. A. (2015):
Publisher's Note: "Solvation thermodynamics of amino acid side chains on a short peptide backbone" J. Chem. Phys. 142, 144502 (2015).
In: The Journal of chemical physics, 142 (16), p. 169901. [Article]

Ardham, Vikram Reddy ; Deichmann, Gregor ; van der Vegt, Nico F. A. ; Leroy, Frederic (2015):
Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method.
In: The Journal of chemical physics, 143 (24), p. 243135. ISSN 0021-9606,
[Article]

Hajari, Timir ; van der Vegt, Nico F. A. (2015):
Solvation thermodynamics of amino acid side chains on a short peptide backbone.
In: Journal of Chemical Physics, 142 (14), ISSN 0021-9606,
[Article]

Hajari, Timir ; van der Vegt, Nico F. A. (2014):
Peptide backbone effect on hydration free energies of amino Acid side chains.
In: Journal of Physical Chemistry B, 118 (46), pp. 13162-13168. ISSN 1520-6106,
[Article]

Rodriguez-Ropero, Francisco ; van der Vegt, Nico F. A. (2014):
Direct Osmolyte-Macromolecule Interactions Confer Entropic Stability to Folded States.
In: Journal of Physical Chemistry B, 118, pp. 7327-7334. [Article]

Ganguly, Pritam ; Hajari, Timir ; van der Vegt, Nico F. A. (2014):
Molecular Simulation Study on Hofmeister Cations and the Aqueous Solubility of Benzene.
In: Journal of Physical Chemistry B, 118, pp. 5331-5339. [Article]

Deichmann, Gregor ; Marcon, Valentina ; van der Vegt, Nico F. A. (2014):
Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method.
In: Journal of Chemical Physics, 141 (22), ISSN 0021-9606,
[Article]

Marcon, Valentina ; van der Vegt, Nico F. A. (2014):
How does low-molecular-weight polystyrene dissolve: osmotic swelling vs. surface dissolution.
In: Soft Matter, 10 (45), pp. 9059-9064. ISSN 1744-683X,
[Article]

Ganguly, Pritam ; van der Vegt, Nico F. A. (2013):
Representability and Transferability of Kirkwood-Buff Iterative Boltzmann Inversion Models for Multicomponent Aqueous Systems.
In: Journal of Chemical Theory and Computation, 9, pp. 5247-5256. [Article]

Taherian, Fereshte ; Leroy, Frederic ; van der Vegt, Nico F. A. (2013):
Interfacial Entropy of Water on Rigid Hydrophobic Surfaces.
In: Langmuir, 29 (31), pp. 9807-9813. ISSN 0743-7463,
[Article]

Taherian, Fereshte ; Marcon, Valentina ; van der Vegt, Nico F. A. ; Leroy, Frederic (2013):
What Is the Contact Angle of Water on Graphene?
In: Langmuir, 29 (5), pp. 1457-1465. ISSN 0743-7463,
[Article]

Ganguly, Pritam ; van der Vegt, Nico F. A. (2013):
Convergence of Sampling Kirkwood–Buff Integrals of Aqueous Solutions with Molecular Dynamics Simulations.
In: Journal of Chemical Theory and Computation, 9 (3), pp. 1347-1355. ISSN 1549-9618,
[Article]

Herbers, Claudia R. ; Li, Chunli ; van der Vegt, Nico F. A. (2013):
Grand challenges in quantum-classical modeling of molecule-surface interactions.
In: Journal of Computational Chemistry, 34 (14), pp. 1177-1188. ISSN 01928651,
[Article]

Chen, Longquan ; Li, Chunli ; van der Vegt, Nico F. A. ; Auernhammer, Günter K. ; Bonaccurso, Elmar (2013):
Initial Electrospreading of Aqueous Electrolyte Drops.
In: Physical Review Letters, 110 (2), ISSN 0031-9007,
[Article]

Rodríguez-Ropero, Francisco ; van der Vegt, Nico F. A. (2013):
Ionic specific effects on the structure, mechanics and interfacial softness of a polyelectrolyte brush.
In: Faraday Discussions, 160, pp. 297-309. ISSN 1359-6640,
[Article]

Brini, Emiliano ; Algaer, Elena A. ; Ganguly, Pritam ; Li, Chunli ; Rodriguez-Ropero, Francisco ; van der Vegt, Nico F. A. (2013):
Systematic coarse-graining methods for soft matter simulations - a review.
In: Soft Matter, 9 (7), pp. 2108-2119. ISSN 1744-683X,
[Article]

Brini, Emiliano ; Algaer, Elena A. ; Ganguly, Pritam ; Li, Chunli ; Rodríguez-Ropero, Francisco ; van der Vegt, Nico F. A. (2013):
Systematic coarse-graining methods for soft matter simulations – a review.
In: Soft Matter, 9 (7), p. 2108. ISSN 1744-683X,
[Article]

Shen, Jia-Wei ; Li, Chunli ; van der Vegt, Nico F. A. ; Peter, Christine (2013):
Understanding the Control of Mineralization by Polyelectrolyte Additives: Simulation of Preferential Binding to Calcite Surfaces.
In: The Journal of Physical Chemistry C, 117 (13), pp. 6904-6913. ISSN 1932-7447,
[Article]

Hajari, Timir ; Ganguly, Pritam ; van der Vegt, Nico F. A. (2012):
Enthalpy-Entropy of Cation Association with the Acetate Anion in Water.
In: Journal of Chemical Theory and Computation, 8, pp. 3804-3809. [Article]

Johnston, Karen ; Herbers, Claudia R. ; van der Vegt, Nico F. A. (2012):
Development of Classical Molecule-Surface Interaction Potentials Based on Density Functional Theory Calculations: Investigation of Force Field Representability.
In: Journal of Physical Chemistry C, 116, pp. 19781-19788. [Article]

Shen, Jia-Wei ; Li, Chunli ; van der Vegt, Nico F. A. ; Peter, Christine (2012):
Preferable binding of polystyrene sulfonate on calcite surfaces.
In: Abstracts of Papers of the American Chemical Society, 244, [Article]

Ganguly, Pritam ; Mukherji, Debashish ; Junghans, Christoph ; van der Vegt, Nico F. A. (2012):
Kirkwood-Buff Coarse-Grained Force Fields for Aqueous Solutions.
In: Journal of Chemical Theory and Computation, 8, pp. 1802-1807. [Article]

Li, Chunli ; Shen, Jiawei ; Peter, Christine ; van der Vegt, Nico F. A. (2012):
A Chemically Accurate Implicit-Solvent Coarse-Grained Model for Polystyrenesulfonate Solutions.
In: Macromolecules, 45 (5), pp. 2551-2561. ISSN 0024-9297,
[Article]

Johnston, Karen ; Herbers, Claudia R. ; van der Vegt, Nico F. A. (2012):
Development of Classical Molecule–Surface Interaction Potentials Based on Density Functional Theory Calculations: Investigation of Force Field Representability.
In: The Journal of Physical Chemistry C, 116 (37), pp. 19781-19788. ISSN 1932-7447,
[Article]

Hajari, Timir ; Ganguly, Pritam ; van der Vegt, Nico F. A. (2012):
Enthalpy–Entropy of Cation Association with the Acetate Anion in Water.
In: Journal of Chemical Theory and Computation, 8 (10), pp. 3804-3809. ISSN 1549-9618,
[Article]

Marcon, Valentina ; Fritz, Dominik ; van der Vegt, Nico F. A. (2012):
Hierarchical modelling of polystyrene surfaces.
In: Soft Matter, 8 (20), pp. 5585-5594. ISSN 1744-683X,
[Article]

Karimi-Varzaneh, Hossein Ali ; van der Vegt, Nico F. A. ; Müller-Plathe, Florian ; Carbone, Paola (2012):
How Good Are Coarse-Grained Polymer Models? A Comparison for Atactic Polystyrene.
In: ChemPhysChem, 13 (15), pp. 3428-3439. ISSN 14394235,
[Article]

Mukherji, Debashish ; van der Vegt, Nico F. A. ; Kremer, Kurt ; Delle Site, Luigi (2012):
Kirkwood–Buff Analysis of Liquid Mixtures in an Open Boundary Simulation.
In: Journal of Chemical Theory and Computation, 8 (2), pp. 375-379. ISSN 1549-9618,
[Article]

Ganguly, Pritam ; Mukherji, Debashish ; Junghans, Christoph ; van der Vegt, Nico F. A. (2012):
Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions.
In: Journal of Chemical Theory and Computation, 8 (5), pp. 1802-1807. ISSN 1549-9618,
[Article]

Mukherji, Debashish ; van der Vegt, Nico F. A. ; Kremer, Kurt (2012):
Preferential Solvation of Triglycine in Aqueous Urea: An Open Boundary Simulation Approach.
In: Journal of Chemical Theory and Computation, 8 (10), pp. 3536-3541. ISSN 1549-9618,
[Article]

Brini, Emiliano ; Herbers, Claudia R. ; Deichmann, Gregor ; van der Vegt, Nico F. A. (2012):
Thermodynamic transferability of coarse-grained potentials for polymer-additive systems.
In: Physical Chemistry Chemical Physics, 14, pp. 11896-11903. [Article]

Brini, Emiliano ; Herbers, Claudia R. ; Deichmann, Gregor ; van der Vegt, Nico F. A. (2012):
Thermodynamic transferability of coarse-grained potentials for polymer–additive systems.
In: Physical Chemistry Chemical Physics, 14 (34), p. 11896. ISSN 1463-9076,
[Article]

Fritz, Dominik ; Koschke, Konstantin ; Harmandaris, Vagelis A. ; van der Vegt, Nico F. A. ; Kremer, Kurt (2011):
Multiscale modeling of soft matter: scaling of dynamics.
In: Phys. Chem. Chem. Phys., 13 (22), pp. 10412-10420. ISSN 1463-9076,
[Article]

Brini, Emiliano ; Marcon, Valentina ; van der Vegt, Nico F. A. (2011):
Conditional reversible work method for molecular coarse graining applications.
In: Phys. Chem. Chem. Phys., 13, pp. 10468–10474. [Article]

Algaer, Elena A. ; van der Vegt, Nico F. A. (2011):
Hofmeister Ion Interactions with Model Amide Compounds.
In: The Journal of Physical Chemistry B, 115 (46), p. 13781. ISSN 1520-6106,
[Article]

Ganguly, Pritam ; Schravendijk, Pim ; Hess, Berk ; van der Vegt, Nico F. A. (2011):
Ion Pairing in Aqueous Electrolyte Solutions with Biologically Relevant Anions.
In: J. Phys. Chem. B, 115, pp. 3734–3739. [Article]

Chen, Shuyu ; Huang, Xianxiang ; Wen, Weijia ; Ping, Sheng ; van der Vegt, Nico F. A. (2011):
Microscopic Mechanism of the Giant Electrorheological Effect.
In: International Journal of Modern Physics B, 25 (7), pp. 897–903. [Article]

Herbers, Claudia R. ; Johnston, Karen ; van der Vegt, Nico F. A. (2011):
Modelling molecule–surface interactions—an automated quantum-classical approach using a genetic algorithm.
In: Phys. Chem. Chem. Phys., 13, pp. 10577–10583. [Article]

Shen, Jia-Wei ; Li, Chunli ; van der Vegt, Nico F. A. ; Peter, Christine (2011):
Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated Ions.
In: J. Chem. Theory Comput., 7, pp. 1916–1927. [Article]

This list was generated on Sat Aug 7 01:51:38 2021 CEST.